Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors.

ABSTRACT: We describe a method for modeling constant-potential charges in heteroatomic electrodes, keeping pace with the increasing complexity of electrode composition and nanostructure in electrochemical research. The proposed "heteroatomic constant potential method" (HCPM) uses minimal added parameters to handle differing electronegativities and chemical hardnesses of different elements, which we fit to density functional theory (DFT) partial charge predictions in this paper by using derivative-free optimization. To demonstrate the model, we performed molecular dynamics simulations using both HCPM and conventional constant potential method (CPM) for MXene electrodes with Li-TFSI/AN (lithium bis(trifluoromethane sulfonyl)imide/acetonitrile)-based solvent-in-salt electrolytes. Although the two metho

SUBMITTER: Lin X 

PROVIDER: S-EPMC10809414 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature